element(s): ['B', 'H'] AFLOW prototype label: A2B5_mP56_14_4e_10e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2133', '1.3921071', '0.88480783', '94.8424', '0.75131996', '0.43358361', '0.86495794', '0.90536336', '0.34209043', '0.88559264', '0.72551034', '0.31625122', '0.95840092', '0.71373558', '0.43487685', '0.08321064', '0.67110175', '0.45178172', '0.74624691', '0.88344548', '0.44679013', '0.8358573', '0.93239216', '0.29781624', '0.7626213', '0.0049643249', '0.36047601', '0.98653235', '0.84320119', '0.26465652', '0.98095215', '0.62956556', '0.26341894', '0.89689566', '0.71498923', '0.3262991', '0.11182839', '0.59417315', '0.46150643', '0.11200627', '0.81371482', '0.45365691', '0.18346432', '0.754729', '0.50861258', '0.96674366'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0.24868004 0.43358361 0.3837221 ] [0.09463664 0.34209043 0.209044 ] [0.27448966 0.31625122 0.31608874] [0.28626442 0.43487685 0.20305378] [0.32889825 0.45178172 0.58265134] [0.11655452 0.44679013 0.28069722] [0.06760784 0.29781624 0.30498654] [0.99503568 0.36047601 0.00850333] [0.15679881 0.26465652 0.17584666] [0.37043444 0.26341894 0.47353878] [0.28501077 0.3262991 0.17318238] [0.40582685 0.46150643 0.29382058] [0.18628518 0.45365691 0.00282086] [0.245271 0.50861258 0.27852734]] spacegroup = 14 cell = [[12.807, 0, 0], [0, 12.8259, 0], [-5.6840038865315, 0, 5.8435608851021]] ========================================= Step Time Energy fmax BFGS: 0 14:18:19 -223.066317 11.2942 BFGS: 1 14:18:19 -240.101064 9.7736 BFGS: 2 14:18:19 -253.597279 8.6046 BFGS: 3 14:18:19 -264.592665 8.5068 BFGS: 4 14:18:19 -271.943122 6.0031 BFGS: 5 14:18:19 -272.898098 6.8519 BFGS: 6 14:18:19 -271.941098 14.4138 BFGS: 7 14:18:19 -269.767330 16.4654 BFGS: 8 14:18:19 -271.744097 8.6094 BFGS: 9 14:18:19 -271.820328 18.5862 BFGS: 10 14:18:19 -271.480224 9.5303 BFGS: 11 14:18:19 -269.939328 18.6919 BFGS: 12 14:18:19 -271.640500 9.6211 BFGS: 13 14:18:19 -271.241378 13.2271 BFGS: 14 14:18:19 -270.584223 17.1362 BFGS: 15 14:18:19 -271.877477 12.6594 BFGS: 16 14:18:19 -269.335168 22.2426 BFGS: 17 14:18:19 -271.235841 7.5034 BFGS: 18 14:18:19 -274.237935 6.2679 BFGS: 19 14:18:19 -272.387118 14.7507 BFGS: 20 14:18:19 -274.034973 9.1768 BFGS: 21 14:18:19 -268.605857 18.1249 BFGS: 22 14:18:19 -273.589342 8.0507 BFGS: 23 14:18:19 -271.357025 14.5455 BFGS: 24 14:18:19 -275.169602 3.6738 BFGS: 25 14:18:19 -274.110658 8.9694 BFGS: 26 14:18:19 -275.679089 2.6112 BFGS: 27 14:18:19 -275.997224 1.9426 BFGS: 28 14:18:19 -276.732904 2.6351 BFGS: 29 14:18:20 -277.688434 4.5343 BFGS: 30 14:18:20 -278.708240 6.4627 BFGS: 31 14:18:20 -279.850005 8.0566 BFGS: 32 14:18:20 -281.178681 9.3872 BFGS: 33 14:18:20 -282.728395 10.0971 BFGS: 34 14:18:20 -284.490593 10.5223 BFGS: 35 14:18:20 -286.350586 9.8111 BFGS: 36 14:18:20 -288.037484 7.8849 BFGS: 37 14:18:20 -289.202830 7.0031 BFGS: 38 14:18:20 -289.565645 6.8198 BFGS: 39 14:18:20 -289.757460 6.3758 BFGS: 40 14:18:20 -290.385436 6.6442 BFGS: 41 14:18:20 -291.042524 7.6443 BFGS: 42 14:18:20 -291.737121 8.3854 BFGS: 43 14:18:20 -292.453677 9.2409 BFGS: 44 14:18:20 -293.743911 9.8325 BFGS: 45 14:18:20 -296.453916 10.2076 BFGS: 46 14:18:20 -298.038905 12.1451 BFGS: 47 14:18:20 -302.031781 13.1817 BFGS: 48 14:18:20 -307.716939 16.9356 BFGS: 49 14:18:20 -314.593902 21.5677 BFGS: 50 14:18:20 -321.285026 9.5447 BFGS: 51 14:18:20 -325.777516 14.2875 BFGS: 52 14:18:20 -330.991988 17.3471 BFGS: 53 14:18:20 -339.534313 26.0666 BFGS: 54 14:18:20 -348.225106 18.6152 BFGS: 55 14:18:20 -352.886001 17.0792 BFGS: 56 14:18:20 -357.076248 18.8696 BFGS: 57 14:18:20 -361.097591 25.4129 BFGS: 58 14:18:20 -364.303572 17.7537 BFGS: 59 14:18:20 -366.524913 15.5491 BFGS: 60 14:18:21 -367.517295 15.6587 BFGS: 61 14:18:21 -368.693342 12.7752 BFGS: 62 14:18:21 -369.558103 10.9919 BFGS: 63 14:18:21 -371.361483 12.0915 BFGS: 64 14:18:21 -373.006406 11.2580 BFGS: 65 14:18:21 -374.617863 12.1542 BFGS: 66 14:18:21 -376.622696 12.3881 BFGS: 67 14:18:21 -377.973589 16.2333 BFGS: 68 14:18:21 -381.078288 12.2648 BFGS: 69 14:18:21 -383.286214 11.7533 BFGS: 70 14:18:21 -384.855549 11.2872 BFGS: 71 14:18:21 -386.314723 7.7086 BFGS: 72 14:18:21 -387.545461 10.7306 BFGS: 73 14:18:21 -388.798525 12.2028 BFGS: 74 14:18:21 -390.091098 13.6232 BFGS: 75 14:18:21 -391.392214 14.7946 BFGS: 76 14:18:21 -392.373885 15.2413 BFGS: 77 14:18:21 -394.198019 16.6944 BFGS: 78 14:18:21 -395.257304 22.7205 BFGS: 79 14:18:21 -398.052271 22.1080 BFGS: 80 14:18:21 -400.551897 21.4897 BFGS: 81 14:18:21 -402.648858 19.8558 BFGS: 82 14:18:21 -404.521534 19.0954 BFGS: 83 14:18:21 -406.215993 18.6426 BFGS: 84 14:18:21 -408.445331 18.8371 BFGS: 85 14:18:21 -410.791184 22.8095 BFGS: 86 14:18:21 -413.409131 26.7487 BFGS: 87 14:18:21 -415.419212 31.3599 BFGS: 88 14:18:21 -417.039261 25.2719 BFGS: 89 14:18:21 -418.937154 28.5694 BFGS: 90 14:18:21 -421.532712 27.3979 BFGS: 91 14:18:22 -424.856280 28.7644 BFGS: 92 14:18:22 -427.597098 28.5862 BFGS: 93 14:18:22 -430.135585 26.5547 BFGS: 94 14:18:22 -433.320656 27.5873 BFGS: 95 14:18:22 -436.519394 22.9796 BFGS: 96 14:18:22 -439.371486 21.4464 BFGS: 97 14:18:22 -442.204634 20.2197 BFGS: 98 14:18:22 -445.392992 23.5912 BFGS: 99 14:18:22 -447.577133 24.6658 BFGS: 100 14:18:22 -451.035832 23.6607 BFGS: 101 14:18:22 -454.118399 21.2814 BFGS: 102 14:18:22 -457.705764 21.0425 BFGS: 103 14:18:22 -460.694674 18.4912 BFGS: 104 14:18:22 -462.671849 18.3591 BFGS: 105 14:18:22 -464.629317 17.6097 BFGS: 106 14:18:22 -466.472255 18.1680 BFGS: 107 14:18:22 -468.628093 18.5531 BFGS: 108 14:18:22 -470.882300 19.8544 BFGS: 109 14:18:22 -475.958783 24.3988 BFGS: 110 14:18:22 -479.429182 28.2813 BFGS: 111 14:18:22 -481.266311 28.6499 BFGS: 112 14:18:22 -483.486075 24.6128 BFGS: 113 14:18:22 -485.047929 24.0964 BFGS: 114 14:18:22 -487.620955 23.3578 BFGS: 115 14:18:22 -490.326032 21.8002 BFGS: 116 14:18:22 -492.674538 23.5847 BFGS: 117 14:18:22 -493.103908 25.0681 BFGS: 118 14:18:22 -494.758084 23.9966 BFGS: 119 14:18:22 -495.478890 81.7249 BFGS: 120 14:18:22 -497.193981 34.7944 BFGS: 121 14:18:23 -501.809052 22.8862 BFGS: 122 14:18:23 -503.605209 21.2763 BFGS: 123 14:18:23 -505.253730 21.2652 BFGS: 124 14:18:23 -506.740592 20.4210 BFGS: 125 14:18:23 -508.025822 19.4129 BFGS: 126 14:18:23 -509.204587 18.4453 BFGS: 127 14:18:23 -510.316796 17.8276 BFGS: 128 14:18:23 -511.464791 17.3789 BFGS: 129 14:18:23 -512.596642 17.1853 BFGS: 130 14:18:23 -514.157492 16.9532 BFGS: 131 14:18:23 -515.759398 20.2124 BFGS: 132 14:18:23 -517.489277 22.9587 BFGS: 133 14:18:23 -519.458111 25.6336 BFGS: 134 14:18:23 -521.672002 27.3455 BFGS: 135 14:18:23 -523.914510 29.1843 BFGS: 136 14:18:23 -525.644813 29.1522 BFGS: 137 14:18:23 -526.889090 26.7928 BFGS: 138 14:18:23 -528.122620 24.8199 BFGS: 139 14:18:23 -529.375989 24.0175 BFGS: 140 14:18:23 -530.624184 23.5849 BFGS: 141 14:18:23 -531.834929 23.3367 BFGS: 142 14:18:23 -533.022405 23.0759 BFGS: 143 14:18:23 -534.206111 22.8071 BFGS: 144 14:18:23 -535.408700 22.9922 BFGS: 145 14:18:23 -536.641050 23.6082 BFGS: 146 14:18:23 -537.916626 23.6123 BFGS: 147 14:18:23 -539.238575 23.1087 BFGS: 148 14:18:23 -540.616804 23.3954 BFGS: 149 14:18:23 -542.041639 25.8516 BFGS: 150 14:18:23 -543.517997 28.9952 BFGS: 151 14:18:24 -545.023250 32.3159 BFGS: 152 14:18:24 -546.499885 35.7921 BFGS: 153 14:18:24 -548.167491 40.2728 BFGS: 154 14:18:24 -549.757630 47.3719 BFGS: 155 14:18:24 -553.126675 48.9084 BFGS: 156 14:18:24 -557.915438 50.3214 BFGS: 157 14:18:24 -561.374095 51.8567 BFGS: 158 14:18:24 -566.398722 51.8584 BFGS: 159 14:18:24 -572.524039 53.2574 BFGS: 160 14:18:24 -581.022700 55.6984 BFGS: 161 14:18:24 -583.985876 50.1590 BFGS: 162 14:18:24 -587.668455 45.6903 BFGS: 163 14:18:24 -591.291869 42.8171 BFGS: 164 14:18:24 -594.757403 40.5560 BFGS: 165 14:18:24 -598.243137 38.1782 BFGS: 166 14:18:24 -601.551655 36.2540 BFGS: 167 14:18:24 -604.958556 36.1347 BFGS: 168 14:18:24 -608.468975 35.5653 BFGS: 169 14:18:24 -611.921578 34.4530 BFGS: 170 14:18:24 -615.179123 32.6510 BFGS: 171 14:18:24 -618.214242 29.9706 BFGS: 172 14:18:24 -620.973468 26.6399 BFGS: 173 14:18:24 -623.392212 23.2363 BFGS: 174 14:18:24 -625.568373 21.4475 BFGS: 175 14:18:24 -627.391649 20.3513 BFGS: 176 14:18:24 -629.083381 19.9056 BFGS: 177 14:18:24 -630.522086 19.7565 BFGS: 178 14:18:24 -631.902829 20.6215 BFGS: 179 14:18:24 -633.231410 20.6718 BFGS: 180 14:18:25 -634.510683 21.4522 BFGS: 181 14:18:25 -635.790254 21.0149 BFGS: 182 14:18:25 -636.970155 20.9214 BFGS: 183 14:18:25 -638.088224 20.2415 BFGS: 184 14:18:25 -639.125827 19.5788 BFGS: 185 14:18:25 -640.127317 19.0360 BFGS: 186 14:18:25 -641.115995 19.5321 BFGS: 187 14:18:25 -642.101740 20.2930 BFGS: 188 14:18:25 -643.083004 21.0124 BFGS: 189 14:18:25 -644.049169 21.6932 BFGS: 190 14:18:25 -644.976988 22.3312 BFGS: 191 14:18:25 -645.823833 22.9231 BFGS: 192 14:18:25 -646.546853 23.4476 BFGS: 193 14:18:25 -647.225369 23.8556 BFGS: 194 14:18:25 -648.048721 24.0504 BFGS: 195 14:18:25 -648.962951 24.0427 BFGS: 196 14:18:25 -649.825072 23.8481 BFGS: 197 14:18:25 -650.653132 23.5152 BFGS: 198 14:18:25 -651.388239 23.2191 BFGS: 199 14:18:25 -652.105896 22.8758 BFGS: 200 14:18:25 -652.753195 22.6078 BFGS: 201 14:18:25 -653.397792 22.3261 BFGS: 202 14:18:25 -654.026871 22.0581 BFGS: 203 14:18:25 -654.655039 21.7726 BFGS: 204 14:18:25 -655.277851 21.4746 BFGS: 205 14:18:25 -655.897915 21.1504 BFGS: 206 14:18:25 -656.510669 20.8032 BFGS: 207 14:18:25 -657.117677 20.4234 BFGS: 208 14:18:26 -657.714759 20.0201 BFGS: 209 14:18:26 -658.304255 19.5878 BFGS: 210 14:18:26 -658.883463 19.1492 BFGS: 211 14:18:26 -659.462588 18.8370 BFGS: 212 14:18:26 -660.043321 20.1568 BFGS: 213 14:18:26 -660.652878 21.2874 BFGS: 214 14:18:26 -661.284830 22.3053 BFGS: 215 14:18:26 -661.994581 22.9297 BFGS: 216 14:18:26 -662.720488 23.4149 BFGS: 217 14:18:26 -663.589026 23.3751 BFGS: 218 14:18:26 -664.459793 23.4084 BFGS: 219 14:18:26 -665.437834 23.8127 BFGS: 220 14:18:26 -666.435996 24.0492 BFGS: 221 14:18:26 -667.481141 24.2305 BFGS: 222 14:18:26 -668.562960 24.3112 BFGS: 223 14:18:26 -669.675401 24.3488 BFGS: 224 14:18:26 -670.841263 24.2584 BFGS: 225 14:18:26 -672.038787 24.0984 BFGS: 226 14:18:26 -673.322575 23.8875 BFGS: 227 14:18:26 -674.637823 24.7128 BFGS: 228 14:18:26 -676.071612 25.7189 BFGS: 229 14:18:26 -677.463359 25.5886 BFGS: 230 14:18:26 -679.005633 26.0595 BFGS: 231 14:18:26 -680.443746 24.9708 BFGS: 232 14:18:26 -681.977544 24.2492 BFGS: 233 14:18:26 -683.451894 22.5534 BFGS: 234 14:18:26 -684.942613 21.9921 BFGS: 235 14:18:27 -686.381442 22.0437 BFGS: 236 14:18:27 -687.796663 22.0892 BFGS: 237 14:18:27 -689.149753 22.1428 BFGS: 238 14:18:27 -690.468000 22.1680 BFGS: 239 14:18:27 -691.717423 22.1793 BFGS: 240 14:18:27 -692.939043 22.1456 BFGS: 241 14:18:27 -694.085732 22.1041 BFGS: 242 14:18:27 -695.224630 22.0131 BFGS: 243 14:18:27 -696.278915 21.9386 BFGS: 244 14:18:27 -697.348028 21.8110 BFGS: 245 14:18:27 -698.346830 21.7199 BFGS: 246 14:18:27 -699.354901 21.5841 BFGS: 247 14:18:27 -700.331321 21.4980 BFGS: 248 14:18:27 -701.304573 21.3578 BFGS: 249 14:18:27 -702.274963 21.2690 BFGS: 250 14:18:27 -703.250300 21.1157 BFGS: 251 14:18:27 -704.225842 21.0211 BFGS: 252 14:18:27 -705.227601 20.8436 BFGS: 253 14:18:27 -706.229731 20.7132 BFGS: 254 14:18:27 -707.272125 20.5218 BFGS: 255 14:18:27 -708.327725 20.3403 BFGS: 256 14:18:27 -709.424372 20.1214 BFGS: 257 14:18:27 -710.545537 19.8864 BFGS: 258 14:18:27 -711.672101 19.6220 BFGS: 259 14:18:27 -712.784054 19.3265 BFGS: 260 14:18:27 -713.889305 19.0004 BFGS: 261 14:18:28 -714.970521 18.6176 BFGS: 262 14:18:28 -716.041710 18.2211 BFGS: 263 14:18:28 -717.086973 17.8746 BFGS: 264 14:18:28 -718.123130 17.6022 BFGS: 265 14:18:28 -719.135103 17.6891 BFGS: 266 14:18:28 -720.138057 17.4934 BFGS: 267 14:18:28 -721.120096 17.6565 BFGS: 268 14:18:28 -722.089841 17.6007 BFGS: 269 14:18:28 -723.040401 17.8443 BFGS: 270 14:18:28 -723.977586 17.9391 BFGS: 271 14:18:28 -724.894244 18.3047 BFGS: 272 14:18:28 -725.799382 18.5482 BFGS: 273 14:18:28 -726.683529 19.0681 BFGS: 274 14:18:28 -727.559368 19.4671 BFGS: 275 14:18:28 -728.416006 20.1513 BFGS: 276 14:18:28 -729.266743 20.7099 BFGS: 277 14:18:28 -730.101892 21.5482 BFGS: 278 14:18:28 -730.930706 22.2537 BFGS: 279 14:18:28 -731.745692 23.1664 BFGS: 280 14:18:28 -732.550375 23.9284 BFGS: 281 14:18:28 -733.342586 24.7760 BFGS: 282 14:18:28 -734.105083 25.4057 BFGS: 283 14:18:28 -734.812651 25.8482 BFGS: 284 14:18:28 -735.424019 26.1237 BFGS: 285 14:18:28 -736.025902 26.0127 BFGS: 286 14:18:28 -736.552833 26.0929 BFGS: 287 14:18:28 -737.091174 25.6198 BFGS: 288 14:18:29 -737.572629 25.5589 BFGS: 289 14:18:29 -738.055685 25.0332 BFGS: 290 14:18:29 -738.506169 24.8044 BFGS: 291 14:18:29 -738.945644 24.3130 BFGS: 292 14:18:29 -739.364225 23.9994 BFGS: 293 14:18:29 -739.767382 23.5389 BFGS: 294 14:18:29 -740.155005 23.2079 BFGS: 295 14:18:29 -740.528817 22.7736 BFGS: 296 14:18:29 -740.891044 22.4492 BFGS: 297 14:18:29 -741.242368 22.0368 BFGS: 298 14:18:29 -741.585986 21.7267 BFGS: 299 14:18:29 -741.922127 21.3305 BFGS: 300 14:18:29 -742.253976 21.0278 BFGS: 301 14:18:29 -742.581646 20.6410 BFGS: 302 14:18:29 -742.908128 20.3346 BFGS: 303 14:18:29 -743.233138 19.9501 BFGS: 304 14:18:29 -743.559172 19.7290 BFGS: 305 14:18:29 -743.885677 19.8828 BFGS: 306 14:18:29 -744.217944 20.0369 BFGS: 307 14:18:29 -744.558636 20.1937 BFGS: 308 14:18:29 -744.912381 20.3546 BFGS: 309 14:18:29 -745.282603 20.5242 BFGS: 310 14:18:29 -745.674193 20.7029 BFGS: 311 14:18:29 -746.091861 20.8968 BFGS: 312 14:18:29 -746.542928 21.1056 BFGS: 313 14:18:29 -747.034326 21.3381 BFGS: 314 14:18:30 -747.574672 21.5908 BFGS: 315 14:18:30 -748.174117 22.1836 BFGS: 316 14:18:30 -748.839438 23.7070 BFGS: 317 14:18:30 -749.567768 24.8889 BFGS: 318 14:18:30 -750.334399 26.5810 BFGS: 319 14:18:30 -751.087827 28.1786 BFGS: 320 14:18:30 -751.776293 30.0380 BFGS: 321 14:18:30 -752.416273 29.5775 BFGS: 322 14:18:30 -752.958087 28.1462 BFGS: 323 14:18:30 -753.431803 26.2585 BFGS: 324 14:18:30 -753.869450 25.3895 BFGS: 325 14:18:30 -754.285105 24.4741 BFGS: 326 14:18:30 -754.664111 24.5011 BFGS: 327 14:18:30 -755.031006 24.4851 BFGS: 328 14:18:30 -755.383495 24.4587 BFGS: 329 14:18:30 -755.735797 24.4112 BFGS: 330 14:18:30 -756.084019 24.3643 BFGS: 331 14:18:30 -756.434772 24.3100 BFGS: 332 14:18:30 -756.784333 24.2606 BFGS: 333 14:18:30 -757.135172 24.2123 BFGS: 334 14:18:30 -757.484884 24.1724 BFGS: 335 14:18:30 -757.835073 24.1380 BFGS: 336 14:18:30 -758.184429 24.1146 BFGS: 337 14:18:30 -758.534984 24.0990 BFGS: 338 14:18:30 -758.886258 24.0966 BFGS: 339 14:18:30 -759.240843 24.1042 BFGS: 340 14:18:31 -759.598718 24.1274 BFGS: 341 14:18:31 -759.962751 24.1644 BFGS: 342 14:18:31 -760.332629 24.2217 BFGS: 343 14:18:31 -760.710273 24.2977 BFGS: 344 14:18:31 -761.094557 24.3919 BFGS: 345 14:18:31 -761.483146 24.4904 BFGS: 346 14:18:31 -761.871172 24.5855 BFGS: 347 14:18:31 -762.255845 24.6710 BFGS: 348 14:18:31 -762.636508 24.7467 BFGS: 349 14:18:31 -763.012136 24.8132 BFGS: 350 14:18:31 -763.383631 24.8715 BFGS: 351 14:18:31 -763.750841 24.9246 BFGS: 352 14:18:31 -764.115476 24.9729 BFGS: 353 14:18:31 -764.477228 25.0206 BFGS: 354 14:18:31 -764.837649 25.0666 BFGS: 355 14:18:31 -765.194724 25.1170 BFGS: 356 14:18:31 -765.552710 25.1651 BFGS: 357 14:18:31 -765.919694 25.2117 BFGS: 358 14:18:31 -766.285158 25.2544 BFGS: 359 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14:24:41 -1538.697744 8.4839 BFGS: 2023 14:24:42 -1538.740874 8.4803 BFGS: 2024 14:24:42 -1538.772078 8.4265 BFGS: 2025 14:24:43 -1538.806779 8.5779 BFGS: 2026 14:24:43 -1538.873010 8.8485 BFGS: 2027 14:24:43 -1538.907289 8.3243 BFGS: 2028 14:24:44 -1539.100125 8.1894 BFGS: 2029 14:24:44 -1539.542765 7.9514 BFGS: 2030 14:24:45 -1539.400705 9.1914 BFGS: 2031 14:24:45 -1540.415756 7.3617 BFGS: 2032 14:24:46 -1540.994152 6.9751 BFGS: 2033 14:24:46 -1541.241155 7.1007 BFGS: 2034 14:24:47 -1541.401444 7.0834 BFGS: 2035 14:24:47 -1541.575513 7.5610 BFGS: 2036 14:24:47 -1541.757859 7.5856 BFGS: 2037 14:24:48 -1541.946559 7.7797 BFGS: 2038 14:24:48 -1542.139447 7.6842 BFGS: 2039 14:24:49 -1542.328970 7.6866 BFGS: 2040 14:24:49 -1542.527498 7.8416 BFGS: 2041 14:24:50 -1542.722769 6.9957 BFGS: 2042 14:24:50 -1542.934858 7.6959 BFGS: 2043 14:24:51 -1543.178974 7.2422 BFGS: 2044 14:24:51 -1543.315150 6.4511 BFGS: 2045 14:24:51 -1543.389996 5.8779 BFGS: 2046 14:24:52 -1543.426661 6.0472 BFGS: 2047 14:24:52 -1543.462274 5.8708 BFGS: 2048 14:24:53 -1543.486300 5.7758 BFGS: 2049 14:24:53 -1543.495163 5.6960 BFGS: 2050 14:24:54 -1543.502699 5.7926 BFGS: 2051 14:24:54 -1543.507101 5.8082 BFGS: 2052 14:24:55 -1543.510623 5.9252 BFGS: 2053 14:24:55 -1543.512706 5.9293 BFGS: 2054 14:24:55 -1543.514009 5.9613 BFGS: 2055 14:24:56 -1543.514971 5.9334 BFGS: 2056 14:24:56 -1543.516100 5.9264 BFGS: 2057 14:24:57 -1543.517797 5.9327 BFGS: 2058 14:24:57 -1543.519188 5.9621 BFGS: 2059 14:24:58 -1543.519948 6.0184 BFGS: 2060 14:24:58 -1543.520379 6.0497 BFGS: 2061 14:24:59 -1543.520685 6.0874 BFGS: 2062 14:24:59 -1543.520911 6.0989 BFGS: 2063 14:25:00 -1543.521063 6.1128 BFGS: 2064 14:25:00 -1543.521160 6.1059 BFGS: 2065 14:25:00 -1543.521225 6.1043 BFGS: 2066 14:25:01 -1543.521277 6.0945 BFGS: 2067 14:25:01 -1543.521316 6.0886 BFGS: 2068 14:25:02 -1543.521343 6.0780 BFGS: 2069 14:25:02 -1543.521356 6.0774 BFGS: 2070 14:25:03 -1543.521366 6.0738 BFGS: 2071 14:25:03 -1543.521369 6.0726 BFGS: 2072 14:25:04 -1543.521373 6.0679 BFGS: 2073 14:25:04 -1543.521375 6.0664 BFGS: 2074 14:25:04 -1543.521383 6.0601 BFGS: 2075 14:25:05 -1543.521395 6.0539 BFGS: 2076 14:25:05 -1543.521430 6.0421 BFGS: 2077 14:25:06 -1543.521508 6.0258 BFGS: 2078 14:25:06 -1543.521699 6.0004 BFGS: 2079 14:25:07 -1543.522149 5.9640 BFGS: 2080 14:25:07 -1543.523228 5.9122 BFGS: 2081 14:25:08 -1543.525798 5.8405 BFGS: 2082 14:25:08 -1543.531955 5.7414 BFGS: 2083 14:25:09 -1543.546652 5.6051 BFGS: 2084 14:25:09 -1543.582606 5.4017 BFGS: 2085 14:25:09 -1543.668872 5.0902 BFGS: 2086 14:25:10 -1543.867630 5.3446 BFGS: 2087 14:25:10 -1544.294595 5.2873 BFGS: 2088 14:25:11 -1544.804041 4.6815 BFGS: 2089 14:25:11 -1545.379608 4.2418 BFGS: 2090 14:25:12 -1545.944786 3.1363 BFGS: 2091 14:25:12 -1546.274666 2.7991 BFGS: 2092 14:25:13 -1546.305914 2.8770 BFGS: 2093 14:25:13 -1546.313565 2.9089 BFGS: 2094 14:25:14 -1546.314548 2.9171 BFGS: 2095 14:25:14 -1546.315896 2.9546 BFGS: 2096 14:25:14 -1546.316333 2.9804 BFGS: 2097 14:25:15 -1546.318043 3.0727 BFGS: 2098 14:25:15 -1546.320768 3.1687 BFGS: 2099 14:25:16 -1546.328817 3.3396 BFGS: 2100 14:25:16 -1546.347938 3.5762 BFGS: 2101 14:25:17 -1546.395194 3.8649 BFGS: 2102 14:25:17 -1546.501996 4.1003 BFGS: 2103 14:25:18 -1546.700857 3.9523 BFGS: 2104 14:25:18 -1546.953747 3.0006 BFGS: 2105 14:25:19 -1547.121728 1.5082 BFGS: 2106 14:25:19 -1547.157230 1.0253 BFGS: 2107 14:25:20 -1547.160343 0.8884 BFGS: 2108 14:25:20 -1547.160825 0.8155 BFGS: 2109 14:25:21 -1547.161045 0.7740 BFGS: 2110 14:25:21 -1547.161161 0.7495 BFGS: 2111 14:25:22 -1547.161210 0.7478 BFGS: 2112 14:25:22 -1547.161236 0.7512 BFGS: 2113 14:25:23 -1547.161239 0.7518 BFGS: 2114 14:25:23 -1547.161245 0.7627 BFGS: 2115 14:25:24 -1547.161248 0.7654 BFGS: 2116 14:25:24 -1547.161261 0.7761 BFGS: 2117 14:25:24 -1547.161286 0.7875 BFGS: 2118 14:25:25 -1547.161355 0.8078 BFGS: 2119 14:25:25 -1547.161526 0.8378 BFGS: 2120 14:25:26 -1547.161976 0.8865 BFGS: 2121 14:25:26 -1547.163144 0.9628 BFGS: 2122 14:25:27 -1547.166167 1.0828 BFGS: 2123 14:25:27 -1547.173476 1.2469 BFGS: 2124 14:25:28 -1547.192691 1.4903 BFGS: 2125 14:25:28 -1547.232147 1.6926 BFGS: 2126 14:25:29 -1547.295619 1.5920 BFGS: 2127 14:25:29 -1547.367562 0.9866 BFGS: 2128 14:25:30 -1547.396544 0.5816 BFGS: 2129 14:25:30 -1547.399461 0.4527 BFGS: 2130 14:25:31 -1547.399579 0.4304 BFGS: 2131 14:25:31 -1547.399589 0.4271 BFGS: 2132 14:25:31 -1547.399593 0.4292 BFGS: 2133 14:25:32 -1547.399595 0.4318 BFGS: 2134 14:25:32 -1547.399596 0.4324 BFGS: 2135 14:25:33 -1547.399597 0.4335 BFGS: 2136 14:25:33 -1547.399599 0.4344 BFGS: 2137 14:25:34 -1547.399603 0.4362 BFGS: 2138 14:25:34 -1547.399613 0.4386 BFGS: 2139 14:25:35 -1547.399641 0.4424 BFGS: 2140 14:25:35 -1547.399710 0.4479 BFGS: 2141 14:25:36 -1547.399892 0.4558 BFGS: 2142 14:25:36 -1547.400355 0.4756 BFGS: 2143 14:25:36 -1547.401514 0.5195 BFGS: 2144 14:25:37 -1547.404207 0.5707 BFGS: 2145 14:25:37 -1547.409529 0.5849 BFGS: 2146 14:25:38 -1547.416940 0.4688 BFGS: 2147 14:25:38 -1547.422373 0.2131 BFGS: 2148 14:25:39 -1547.423807 0.1565 BFGS: 2149 14:25:39 -1547.423938 0.1437 BFGS: 2150 14:25:40 -1547.423943 0.1429 BFGS: 2151 14:25:40 -1547.423944 0.1435 BFGS: 2152 14:25:41 -1547.423944 0.1451 BFGS: 2153 14:25:41 -1547.423944 0.1455 BFGS: 2154 14:25:41 -1547.423945 0.1463 BFGS: 2155 14:25:42 -1547.423945 0.1464 BFGS: 2156 14:25:42 -1547.423945 0.1472 BFGS: 2157 14:25:43 -1547.423946 0.1480 BFGS: 2158 14:25:43 -1547.423948 0.1496 BFGS: 2159 14:25:44 -1547.423954 0.1518 BFGS: 2160 14:25:44 -1547.423969 0.1553 BFGS: 2161 14:25:45 -1547.424008 0.1602 BFGS: 2162 14:25:45 -1547.424108 0.1661 BFGS: 2163 14:25:46 -1547.424353 0.1703 BFGS: 2164 14:25:46 -1547.424895 0.1642 BFGS: 2165 14:25:46 -1547.425843 0.1434 BFGS: 2166 14:25:47 -1547.426861 0.0981 BFGS: 2167 14:25:47 -1547.427353 0.0343 BFGS: 2168 14:25:48 -1547.427438 0.0042 BFGS: 2169 14:25:48 -1547.427443 0.0007 BFGS: 2170 14:25:49 -1547.427443 0.0001 BFGS: 2171 14:25:49 -1547.427443 0.0000 BFGS: 2172 14:25:50 -1547.427443 0.0000 BFGS: 2173 14:25:50 -1547.427443 0.0000 BFGS: 2174 14:25:51 -1547.427443 0.0000 BFGS: 2175 14:25:51 -1547.427443 0.0000 BFGS: 2176 14:25:52 -1547.427443 0.0000 BFGS: 2177 14:25:52 -1547.427443 0.0000 BFGS: 2178 14:25:53 -1547.427443 0.0000 Minimization converged after 2178 steps. Maximum force component: 1.1795778256099744e-08 eV/Angstrom Maximum stress component: 1.08126922054719e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.77465198 0.57538617 0.09855906] [0.22534802 0.07538617 0.40144094] [0.22534802 0.42461383 0.90144094] [0.77465198 0.92461383 0.59855906] [0.44484824 0.62438468 0.9796753 ] [0.55515176 0.12438468 0.5203247 ] [0.55515176 0.37561532 0.0203247 ] [0.44484824 0.87561532 0.4796753 ] [0.1354581 0.30166102 0.11783967] [0.8645419 0.80166102 0.38216033] [0.8645419 0.69833898 0.88216033] [0.1354581 0.19833898 0.61783967] [0.22264365 0.6340979 0.06734587] [0.77735635 0.1340979 0.43265413] [0.77735635 0.3659021 0.93265413] [0.22264365 0.8659021 0.56734587] [0.30541005 0.44912512 0.43965759] [0.69458995 0.94912512 0.06034241] [0.69458995 0.55087488 0.56034241] [0.30541005 0.05087488 0.93965759] [0.25921844 0.59968611 0.44073336] [0.74078156 0.09968611 0.05926664] [0.74078156 0.40031389 0.55926664] [0.25921844 0.90031389 0.94073336] [0.16843877 0.48363551 0.50201395] [0.83156123 0.98363551 0.99798605] [0.83156123 0.51636449 0.49798605] [0.16843877 0.01636449 0.00201395] [0.92964314 0.46034302 0.88536576] [0.07035686 0.96034302 0.61463424] [0.07035686 0.53965698 0.11463424] [0.92964314 0.03965698 0.38536576] [0.09689396 0.46593121 0.2457965 ] [0.90310604 0.96593121 0.2542035 ] [0.90310604 0.53406879 0.7542035 ] [0.09689396 0.03406879 0.7457965 ] [0.40523473 0.47821072 0.42677997] [0.59476527 0.97821072 0.07322003] [0.59476527 0.52178928 0.57322003] [0.40523473 0.02178928 0.92677997] [0.13843382 0.4823999 0.08746456] [0.86156618 0.9823999 0.41253544] [0.86156618 0.5176001 0.91253544] [0.13843382 0.0176001 0.58746456] [0.32031663 0.53483179 0.4223168 ] [0.67968337 0.03483179 0.0776832 ] [0.67968337 0.46516821 0.5776832 ] [0.32031663 0.96516821 0.9223168 ] [0.08478229 0.55377778 0.29349029] [0.91521771 0.05377778 0.20650971] [0.91521771 0.44622222 0.70650971] [0.08478229 0.94622222 0.79349029] [0.31750519 0.51461463 0.57627525] [0.68249481 0.01461463 0.92372475] [0.68249481 0.48538537 0.42372475] [0.31750519 0.98538537 0.07627525]] cellpar = Cell([[5.761658516168813, 2.9209677503641875e-17, -0.4816396954660361], [4.2897294918244565e-18, 6.613650739637692, -3.843596796955779e-17], [-3.325305221197709, -1.771412904764459e-17, 1.7538952835046755]]) forces = [[ 5.62631881e-09 8.37228258e-09 -3.00926162e-09] [-5.62631881e-09 8.37228258e-09 3.00926162e-09] [-5.62631881e-09 -8.37228258e-09 3.00926162e-09] [ 5.62631881e-09 -8.37228258e-09 -3.00926162e-09] [-1.03857838e-08 7.96104034e-09 9.11966746e-10] [ 1.03857838e-08 7.96104034e-09 -9.11966746e-10] [ 1.03857838e-08 -7.96104034e-09 -9.11966746e-10] [-1.03857838e-08 -7.96104034e-09 9.11966746e-10] [ 7.31947479e-10 -7.74531636e-09 1.88107053e-09] [-7.31947479e-10 -7.74531636e-09 -1.88107053e-09] [-7.31947479e-10 7.74531636e-09 -1.88107053e-09] [ 7.31947479e-10 7.74531636e-09 1.88107053e-09] [ 6.87792388e-09 7.71416176e-10 -3.55688900e-09] [-6.87792388e-09 7.71416176e-10 3.55688900e-09] [-6.87792388e-09 -7.71416176e-10 3.55688900e-09] [ 6.87792388e-09 -7.71416176e-10 -3.55688900e-09] [ 6.03959016e-10 -5.16479515e-09 4.96437521e-09] [-6.03959016e-10 -5.16479515e-09 -4.96437521e-09] [-6.03959016e-10 5.16479515e-09 -4.96437521e-09] [ 6.03959016e-10 5.16479515e-09 4.96437521e-09] [-3.74777577e-09 1.84752945e-09 2.48205271e-09] [ 3.74777577e-09 1.84752945e-09 -2.48205271e-09] [ 3.74777577e-09 -1.84752945e-09 -2.48205271e-09] [-3.74777577e-09 -1.84752945e-09 2.48205271e-09] [-2.23506077e-09 -2.82354389e-09 1.71542471e-09] [ 2.23506077e-09 -2.82354389e-09 -1.71542471e-09] [ 2.23506077e-09 2.82354389e-09 -1.71542471e-09] [-2.23506077e-09 2.82354389e-09 1.71542471e-09] [-2.30700716e-10 4.07240143e-09 1.49369243e-09] [ 2.30700716e-10 4.07240143e-09 -1.49369243e-09] [ 2.30700716e-10 -4.07240143e-09 -1.49369243e-09] [-2.30700716e-10 -4.07240143e-09 1.49369243e-09] [ 5.68652079e-10 2.14023145e-09 -2.98036086e-09] [-5.68652079e-10 2.14023145e-09 2.98036086e-09] [-5.68652079e-10 -2.14023145e-09 2.98036086e-09] [ 5.68652079e-10 -2.14023145e-09 -2.98036086e-09] [-3.68251327e-09 5.15996172e-09 5.03877900e-09] [ 3.68251327e-09 5.15996172e-09 -5.03877900e-09] [ 3.68251327e-09 -5.15996172e-09 -5.03877900e-09] [-3.68251327e-09 -5.15996172e-09 5.03877900e-09] [-2.01450315e-09 4.31249190e-09 -2.78472812e-09] [ 2.01450315e-09 4.31249190e-09 2.78472812e-09] [ 2.01450315e-09 -4.31249190e-09 2.78472812e-09] [-2.01450315e-09 -4.31249190e-09 -2.78472812e-09] [-8.46303985e-09 -1.30066034e-10 2.02260734e-09] [ 8.46303985e-09 -1.30066034e-10 -2.02260734e-09] [ 8.46303985e-09 1.30066034e-10 -2.02260734e-09] [-8.46303985e-09 1.30066034e-10 2.02260734e-09] [ 1.28630609e-09 8.58558941e-09 1.04353091e-08] [-1.28630609e-09 8.58558941e-09 -1.04353091e-08] [-1.28630609e-09 -8.58558941e-09 -1.04353091e-08] [ 1.28630609e-09 -8.58558941e-09 1.04353091e-08] [ 1.17957783e-08 -5.79936518e-09 -7.37508607e-09] [-1.17957783e-08 -5.79936518e-09 7.37508607e-09] [-1.17957783e-08 5.79936518e-09 7.37508607e-09] [ 1.17957783e-08 5.79936518e-09 -7.37508607e-09]] stress = [-1.06840112e-09 -1.08126922e-09 -5.89778680e-10 -6.67993813e-28 -5.44265070e-10 -2.38632481e-28] energy per atom = -27.63263290809342 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0